Watch this video to gain an impression about GUSAR’s look-and-feel:
Enhanced choice of variables:
Improved algorithm of model building and prediction
Automatic, simplified creation of QSAR models
Optimized handling of very large data sets
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Dmitriev A, Rudik A, Filimonov D, Lagunin A, Pogodin P, Dubovskaja V, Bezhentsev V, Ivanov S, Druzhilovskiy DS, Tarasova O, Poroikov V. (2017) Integral estimation of xenobiotics’ toxicity with regard to their metabolism in human organism. Pure and Applied Chemistry 89(10), 1449–1458. Link
Rudik AV, Bezhentsev VM, Dmitriev AV, Druzhilovskiy DS, Lagunin AA, Filimonov DA, Poroikov VV. MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics’ Metabolites. (2017) J Chem Inf Model. 57, 638-642. Link
Ozturk I.I., Yarar S., Banti C.N., Kourkoumelis N., Chrysouli M.P., Manoli M., Tasiopoulos A.J., Hadjikakou S.K. (2017). QSAR studies on antimony(III) halide complexes with N-substituted thiourea derivatives, Polyhedron, 123, 152-161. Link
Zakharov A.V., Varlamova E.V., Lagunin A.A., Dmitriev A.V., Muratov E.N., Fourches D., Kuz’min V.E., Poroikov V.V., Tropsha A., Nicklaus M.C. (2016). QSAR Modeling and Prediction of Drug-Drug Interactions. Molecular Pharmaceutics, 13 (2), 545–556. Link
Goncharuk V.V., Buben A.L., Borisenok O.A., Kozlovskii V.I., Pun’ko I. M., Vdovichenko V.P., Praliev K.D. (2016). Analgesic activity of some new decahydroquinoline derivatives. Experimental and Clinical Pharmacology, 79 (11), 7-10 (Rus). Link
Brazhkо O.O. The biological activity of the derivatives of 2-methyl-(phenyl) substituted (quinoline-4-ylthio) carboxylic acids. Ph.D. Thesis (Bioorganic chemistry). Institute of Bioorganic Chemistry and Petrochemistry NAS of Ukraine, Kiev, Ukraine, 2016. 242 p.p. Link
Mansouri K., Abdelaziz A., Rybacka A. et al. (2016). CERAPP: Collaborative Estrogen Receptor Activity Prediction Project. Environmental Health Perspectives, 124 (7), 1023-1033. Full text.
Hadjikakou S.K., Ozturka I.I., Banti C.N., Kourkoumelis N., Hadjiliadis N. (2015). Recent advances on antimony(III/V) compounds with potential activity against tumor cells. Journal of Inorganic Biochemistry, 153, 293–305. Link
Khayrullina V.R., Gerchikov A.Ya., Lagunin A.A., Zarudii F.S. (2015). Quantitative analysis of structure-activity relationships of tetrahydro-2H-isoindole cyclooxygenase-2 inhibitors. Biochemistry Moscow, 80 (1), 74-86. Link
Fedorova, E.V., Buryakina, A.V., Zakharov, A.V., Filimonov, D.A., Lagunin, A.A., Poroikov, V.V. (2014) Design, synthesis and pharmacological evaluation of novel vanadium-containing complexes as antidiabetic agents. PLoS One
Lagunin A.A., Gloriozova T.A., Dmitriev A.V., Volgina N.E., Poroikov V.B. (2013). Computer Evaluation of Drug Interactions with P-Glycoprotein. Bull. Exp. Biol. Med., 154 (4), 521-524. Link
Mahajan D.T., Masand V.H., Patil K.N., Hadda T.B., Rastija V. (2013). Integrating GUSAR and QSAR analyses for antimalarial activity of synthetic prodiginines against multi drug resistant strain. Med. Chem. Res., 22 (5), 2284–2292. Link
Vijay H. Masand et al., General Unrestricted Structure Activity Relationships based evaluation of quinoxaline derivatives as potential influenza NS1A protein inhibitors, Der Pharma Chemica 3(4):517-525 (2011). Link
Zakharov, A.V., Lagunin, A.A., Filimonov, D.A., Poroikov, V.V. (2012) Quantitative prediction of antitarget interaction profiles for chemical compounds. Chem. Res. Toxicol.
Zakharov, A.V., Peach, M.L., Sitzmann, M., Filippov, I.V., McCartney, H.J., Smith, L.H., Pugliese, A., Nicklaus, M.C. (2012) Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes. Future Med. Chem.
Kokurkina G.V., Dutov M.D., Shevelev S.A., Popkov S.V., Zakharov A.V., Poroikov V.V. (2011) Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles. Eur. J. Med. Chem.
Lagunin A., Zakharov A., Filimonov D., Poroikov V. (2011) QSAR modelling of rat acute toxicity on the basis of PASS prediction. Mol. Inform.
Filimonov D.A., Zakharov A.V., Lagunin A.A., Poroikov V.V. (2009) QNA based ‘Star Track’ QSAR approach. SAR QSAR Environ. Res.
Lagunin A., Zakharov A., Filimonov D., Poroikov V. (2009). In silico assessment of acute toxicity in rodents. Toxicol. Lett.
Filimonov D.A., Poroikov V.V. (2008) Probabilistic approach in activity prediction. In: Chemoinformatics Approaches to Virtual Screening. Eds. Alexandre Varnek and Alexander Tropsha. Cambridge (UK): RSC Publishing, pp. 182-216.
Filimonov D.A., Poroikov V.V. (2006) Prediction of biological activity spectrum for organic compounds. Russ. Chem. J.
Filimonov D.A., Lagunin A.A., Poroikov V.V. (2005) Prediction of activity spectra for substances using new local integrative descriptors. QSAR and Molecular Modelling in Rational Design of Bioactive Molecules. Eds. Esin Aki Sener, Ismail Yalcin, Ankara (Turkey), CADD & D Society, pp. 98-99.
Poroikov V. V., Filimonov D. A., Borodina Yu. V., Lagunin A. A., Kos A. (2000) Robustness of Biological Activity Spectra Predicting by Computer Program PASS for Noncongeneric Sets of Chemical Compounds. J. Chem. Inf. Comput. Sci.
Filimonov D., Poroikov V., Borodina Yu., Gloriozova T. (1999) Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors. J. Chem. Inf. Comput. Sci.
Poroikov V. V., Filimonov D. A., Borodina Yu. V., Gloriozova T. A., Sitnikov V. B., Sadovnikov S. V., Sosnov A. V. (2004) Quantitative relationships between structure and delayed neurotoxicity of chemicals studied by the Self-Consistent Regression method using the PASS program. Pharmaceutical Chemistry Journal
Filimonov D. A., Akimov D. V., Poroikov V. V. (2004) The method of Self-Consistent Regression for the quantitative analysis of relationships between structure and properties of chemicals. Pharmaceutical Chemistry Journal